www.uhasselt.be
DSpace

Document Server@UHasselt >
Research >
Research publications >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3581

Title: Accurate ab-initio quartic force-fields for the sulfur-compounds h2s, cs2, ocs, and cs
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1995
Publisher: ACADEMIC PRESS INC JNL-COMP SUBSCRIPTIONS
Citation: JOURNAL OF MOLECULAR SPECTROSCOPY, 169(2). p. 445-457
Abstract: The quartic force fields of the H2S, CS2, OCS, and CS molecules have been computed using the CCSD(T) augmented coupled cluster method and spdf and spdfg basis sets. Neglect of core correlation results in fairly noticeable error in computed geometries, but does not seem to affect other spectroscopic constants substantially. Computed results for H2S are in excellent agreement with experiment; of the available experimental force fields, our calculations favor the very recent one by Kozin and Jensen. Good agreement is also seen for CS2, except for the sigma(g) stretch. After correction for multiple Fermi resonances, excellent results are also obtained for OCS. Residual error in CS can be traced back almost entirely to overestimation of the bond distance. (C) 1995 Academic Press, Inc.
Notes: UNIV INSTELLING ANTWERP,INST SCI MAT,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3581
DOI: 10.1006/jmsp.1995.1037
ISI #: A1995QD98400014
ISSN: 0022-2852
Type: Journal Contribution
Appears in Collections: Research publications

Files in This Item:

There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.